Nonlocality of Kohn-Sham Exchange-Correlation Fields in Dielectrics
- 17 November 1997
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 79 (20) , 3966-3969
- https://doi.org/10.1103/physrevlett.79.3966
Abstract
The theory of the macroscopic field appearing in the Kohn-Sham exchange-correlation potential for dielectric materials, as introduced by Gonze, Ghosez, and Godby [Phys. Rev. Lett. 78, 294 (1997)], is reexamined. It is shown that this Kohn-Sham field cannot be determined from a knowledge of the local state of the material (local crystal potential, electric field, and polarization) alone. Instead, it has an intrinsically nonlocal dependence on the global electrostatic configuration. For example, it vanishes in simple transverse configurations of a polarized dielectric, but not in longitudinal ones.Keywords
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